(3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione

C21H34O4 — CID 10383258

IUPAC(3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione
SMILESC=C(CC)C(C)CC1CC(C)CC(C)C(=O)CC(O)/C(C)=C/C(=O)O1
InChIInChI=1S/C21H34O4/c1-7-14(3)15(4)10-18-9-13(2)8-16(5)19(22)12-20(23)17(6)11-21(24)25-18/h11,13,15-16,18,20,23H,3,7-10,12H2,1-2,4-6H3/b17-11+
InChIKeyRNCFACHXZBAPGG-GZTJUZNOSA-N
MW350.50 g/mol
LogP4.22
Rot. Bonds4

About (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione

(3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione (PubChem CID 10383258) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione.

Molecular Properties

Compound Name(3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione
PubChem CID10383258
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione
SMILESC=C(CC)C(C)CC1CC(C)CC(C)C(=O)CC(O)/C(C)=C/C(=O)O1
InChIInChI=1S/C21H34O4/c1-7-14(3)15(4)10-18-9-13(2)8-16(5)19(22)12-20(23)17(6)11-21(24)25-18/h11,13,15-16,18,20,23H,3,7-10,12H2,1-2,4-6H3/b17-11+
InChIKeyRNCFACHXZBAPGG-GZTJUZNOSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione?
The IUPAC name of (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione (CID 10383258) is (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione.
What is the SMILES notation for (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione?
The canonical SMILES for (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione is C=C(CC)C(C)CC1CC(C)CC(C)C(=O)CC(O)/C(C)=C/C(=O)O1.
What is the InChIKey of (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione?
The InChIKey is RNCFACHXZBAPGG-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H34O4/c1-7-14(3)15(4)10-18-9-13(2)8-16(5)19(22)12-20(23)17(6)11-21(24)25-18/h11,13,15-16,18,20,23H,3,7-10,12H2,1-2,4-6H3/b17-11+.
What are the key properties of (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione?
(3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione has a molecular weight of 350.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-hydroxy-4,8,10-trimethyl-12-(2-methyl-3-methylidenepentyl)-1-oxacyclododec-3-ene-2,7-dione is sourced from PubChem (CID 10383258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).